methyl (1R,9R,13R)-16-[(Z)-2-iodobut-2-enyl]-13-triethylsilyloxy-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,11-tetraene-8-carboxylate

C26H37IN2O3Si — CID 11353708

About methyl (1R,9R,13R)-16-[(Z)-2-iodobut-2-enyl]-13-triethylsilyloxy-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,11-tetraene-8-carboxylate

methyl (1R,9R,13R)-16-[(Z)-2-iodobut-2-enyl]-13-triethylsilyloxy-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,11-tetraene-8-carboxylate (PubChem CID 11353708) has the molecular formula C26H37IN2O3Si and a molecular weight of 580.58 g/mol. Its IUPAC name is methyl (1R,9R,13R)-16-[(Z)-2-iodobut-2-enyl]-13-triethylsilyloxy-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,11-tetraene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,13R)-16-[(Z)-2-iodobut-2-enyl]-13-triethylsilyloxy-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,11-tetraene-8-carboxylate
• PubChem CID: 11353708
• Molecular Formula: C26H37IN2O3Si
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.16
• IUPAC Name: methyl (1R,9R,13R)-16-[(Z)-2-iodobut-2-enyl]-13-triethylsilyloxy-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,11-tetraene-8-carboxylate
• SMILES: C/C=C(\I)CN1CC[C@@]23c4ccccc4N(C(=O)OC)[C@@]12CC=C[C@H]3O[Si](CC)(CC)CC
• InChI: InChI=1S/C26H37IN2O3Si/c1-6-20(27)19-28-18-17-25-21-13-10-11-14-22(21)29(24(30)31-5)26(25,28)16-12-15-23(25)32-33(7-2,8-3)9-4/h6,10-15,23H,7-9,16-19H2,1-5H3/b20-6-/t23-,25+,26-/m1/s1
• InChIKey: IJEZRLZXLKSHMG-DHKZAASZSA-N
• XLogP: 6.60
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,13R)-16-[(Z)-2-iodobut-2-enyl]-13-triethylsilyloxy-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,11-tetraene-8-carboxylate?

The IUPAC name of methyl (1R,9R,13R)-16-[(Z)-2-iodobut-2-enyl]-13-triethylsilyloxy-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,11-tetraene-8-carboxylate (CID 11353708) is methyl (1R,9R,13R)-16-[(Z)-2-iodobut-2-enyl]-13-triethylsilyloxy-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,11-tetraene-8-carboxylate.

What is the SMILES notation for methyl (1R,9R,13R)-16-[(Z)-2-iodobut-2-enyl]-13-triethylsilyloxy-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,11-tetraene-8-carboxylate?

The canonical SMILES for methyl (1R,9R,13R)-16-[(Z)-2-iodobut-2-enyl]-13-triethylsilyloxy-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,11-tetraene-8-carboxylate is C/C=C(\I)CN1CC[C@@]23c4ccccc4N(C(=O)OC)[C@@]12CC=C[C@H]3O[Si](CC)(CC)CC.

What is the InChIKey of methyl (1R,9R,13R)-16-[(Z)-2-iodobut-2-enyl]-13-triethylsilyloxy-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,11-tetraene-8-carboxylate?

The InChIKey is IJEZRLZXLKSHMG-DHKZAASZSA-N. The full InChI is InChI=1S/C26H37IN2O3Si/c1-6-20(27)19-28-18-17-25-21-13-10-11-14-22(21)29(24(30)31-5)26(25,28)16-12-15-23(25)32-33(7-2,8-3)9-4/h6,10-15,23H,7-9,16-19H2,1-5H3/b20-6-/t23-,25+,26-/m1/s1.

What are the key properties of methyl (1R,9R,13R)-16-[(Z)-2-iodobut-2-enyl]-13-triethylsilyloxy-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,11-tetraene-8-carboxylate?

methyl (1R,9R,13R)-16-[(Z)-2-iodobut-2-enyl]-13-triethylsilyloxy-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,11-tetraene-8-carboxylate has a molecular weight of 580.58 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,13R)-16-[(Z)-2-iodobut-2-enyl]-13-triethylsilyloxy-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,11-tetraene-8-carboxylate is sourced from PubChem (CID 11353708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).